5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide

C21H22ClN5O — CID 131967027

IUPAC5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
SMILESCc1nnc2n1C1C=C(C(=O)NCC3CC3)N(Cc3cccc(Cl)c3)C1C=C2
InChIInChI=1S/C21H22ClN5O/c1-13-24-25-20-8-7-17-18(27(13)20)10-19(21(28)23-11-14-5-6-14)26(17)12-15-3-2-4-16(22)9-15/h2-4,7-10,14,17-18H,5-6,11-12H2,1H3,(H,23,28)
InChIKeySKWZJEFISQYTJI-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.10
Rot. Bonds5

About 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide

5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide (PubChem CID 131967027) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
PubChem CID131967027
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
SMILESCc1nnc2n1C1C=C(C(=O)NCC3CC3)N(Cc3cccc(Cl)c3)C1C=C2
InChIInChI=1S/C21H22ClN5O/c1-13-24-25-20-8-7-17-18(27(13)20)10-19(21(28)23-11-14-5-6-14)26(17)12-15-3-2-4-16(22)9-15/h2-4,7-10,14,17-18H,5-6,11-12H2,1H3,(H,23,28)
InChIKeySKWZJEFISQYTJI-UHFFFAOYSA-N
XLogP3.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
CID 166710354
1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 166710361
5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118159850
4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 166710332
N-(azetidin-3-ylmethyl)-5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159758
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-N-(oxan-4-ylmethyl)propanamide
CID 134809753
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
N-[(3-bromocyclopentyl)methyl]-2-(3-chlorophenyl)acetamide
CID 106128298
1-[(3-chlorophenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812161
2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095923
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide (CID 131967027) is 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide is Cc1nnc2n1C1C=C(C(=O)NCC3CC3)N(Cc3cccc(Cl)c3)C1C=C2.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The InChIKey is SKWZJEFISQYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-13-24-25-20-8-7-17-18(27(13)20)10-19(21(28)23-11-14-5-6-14)26(17)12-15-3-2-4-16(22)9-15/h2-4,7-10,14,17-18H,5-6,11-12H2,1H3,(H,23,28).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide is sourced from PubChem (CID 131967027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).